1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase编号: 863874
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1c(CC(=O)N2CCC(CC2)(O)CO)c(oc1c1ccccc1)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C18H22N2O4/c1-13-15(19-17(24-13)14-5-3-2-4-6-14)11-16(22)20-9-7-18(23,12-21)8-10-20/h2-6,21,23H,7-12H2,1H3
• InChIKey: HRBJDNZAPUYJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: 4-(hydroxymethyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3551968
• LogD (pH = 7.4): 0.35520294
• Log P: 0.3552032
• 摩尔折射率: 99.4761 cm^3
• 极化性: 34.811954 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.4
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4